LAMMPS (3 Nov 2022)
  using 1 OpenMP thread(s) per MPI task
# general variables
variable        temperature equal 700
variable        size equal 20

# variables for 'fix sgcmc'
variable        nsteps_mc     equal 100
variable        swap_fraction equal 0.2
variable        temperature_mc equal ${temperature}
variable        temperature_mc equal 700
variable        deltamu equal -0.70
variable        target_concentration equal 0.02
variable        kappa equal 1e3

# general settings
units           metal
atom_style      atomic

# set up structure
boundary        p p p
lattice         bcc 2.88
Lattice spacing in x,y,z = 2.88 2.88 2.88
region          box block 0 ${size}  0 ${size}  0 ${size}
region          box block 0 20  0 ${size}  0 ${size}
region          box block 0 20  0 20  0 ${size}
region          box block 0 20  0 20  0 20
create_box      2 box
Created orthogonal box = (0 0 0) to (57.6 57.6 57.6)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 16000 atoms
  using lattice units in orthogonal box = (0 0 0) to (57.6 57.6 57.6)
  create_atoms CPU = 0.001 seconds
reset_timestep  0
timestep        0.0025

# set up interaction
pair_style      eam/fs
pair_coeff      * * FeCu.pasianot.eamfs Fe Cu

# initialize velocities
variable        double_temp equal ${temperature}*2
variable        double_temp equal 700*2
velocity        all create ${double_temp} 428459 dist gaussian
velocity        all create 1400 428459 dist gaussian

# what and how to run
fix             integrate all npt                 temp ${temperature} ${temperature} 1.7                 aniso 0.0 0.0 1.5
fix             integrate all npt                 temp 700 ${temperature} 1.7                 aniso 0.0 0.0 1.5
fix             integrate all npt                 temp 700 700 1.7                 aniso 0.0 0.0 1.5
fix             mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu}                 randseed 324234                 variance ${kappa} ${target_concentration}
fix             mc all sgcmc 100 ${swap_fraction} ${temperature_mc} ${deltamu}                 randseed 324234                 variance ${kappa} ${target_concentration}
fix             mc all sgcmc 100 0.2 ${temperature_mc} ${deltamu}                 randseed 324234                 variance ${kappa} ${target_concentration}
fix             mc all sgcmc 100 0.2 700 ${deltamu}                 randseed 324234                 variance ${kappa} ${target_concentration}
fix             mc all sgcmc 100 0.2 700 -0.7                 randseed 324234                 variance ${kappa} ${target_concentration}
fix             mc all sgcmc 100 0.2 700 -0.7                 randseed 324234                 variance 1000 ${target_concentration}
fix             mc all sgcmc 100 0.2 700 -0.7                 randseed 324234                 variance 1000 0.02
  SGC - Number of MD timesteps: 100
  SGC - Fraction of swap atoms: 0.2
  SGC - Temperature: %f
  SGC - Chemical potential of species 2: -0.7
  SGC - Random number seed: 324234
  SGC - Kappa: 1000
  SGC - Target concentration of species 2: 0.02
  SGC - Target concentration of species 1: 0.98

# set up output
thermo          100
thermo_style    custom step temp atoms pe press                 lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]
#dump            1 all custom 200 mc.*.dump id type x y z

run             2000
  SGC - Interaction radius: 5.50679
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.753395, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/fs, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) fix sgcmc, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.809 | 7.809 | 7.809 Mbytes
   Step          Temp         Atoms        PotEng         Press            Lx             Ly             Lz          f_mc[1]        f_mc[2]        f_mc[3]        f_mc[4]    
         0   1400               16000  -65889.786     -28854.541      57.6           57.6           57.6           0              0              1              0            
       100   741.39222          16000  -64528.923      5317.2919      57.324639      57.32318       57.314928      19             3181           0.9988125      0.0011875    
       200   691.21024          16000  -64405.429     -1238.5107      57.421346      57.415516      57.412006      16             3184           0.9978125      0.0021875    
       300   686.85178          16000  -64377.312     -1816.799       57.424469      57.424335      57.425065      25             3175           0.996375       0.003625     
       400   690.93203          16000  -64358.609      2211.7763      57.376246      57.38185       57.381742      16             3184           0.995375       0.004625     
       500   696.77972          16000  -64350.3       -1583.8383      57.432929      57.426928      57.425935      22             3178           0.994125       0.005875     
       600   694.13567          16000  -64320.831      144.2514       57.420097      57.403531      57.401394      19             3181           0.9930625      0.0069375    
       700   691.79625          16000  -64295.155      384.47869      57.410637      57.412957      57.40707       25             3175           0.991625       0.008375     
       800   692.12887          16000  -64270.053     -764.91901      57.415576      57.43037       57.428708      21             3179           0.9903125      0.0096875    
       900   693.26555          16000  -64249.904      666.65335      57.408245      57.407059      57.417437      34             3166           0.9885625      0.0114375    
      1000   697.97016          16000  -64230.234     -562.91022      57.432317      57.424316      57.423668      28             3172           0.9868125      0.0131875    
      1100   686.52149          16000  -64177.536     -267.21801      57.429         57.434594      57.419878      35             3165           0.984875       0.015125     
      1200   691.55047          16000  -64156.268      810.17844      57.422282      57.413529      57.422883      37             3163           0.9828125      0.0171875    
      1300   691.91944          16000  -64124.602     -1012.7184      57.441793      57.433848      57.446947      32             3168           0.9810625      0.0189375    
      1400   701.78807          16000  -64116.475      180.93518      57.425156      57.438679      57.419575      76             3124           0.9799375      0.0200625    
      1500   692.75501          16000  -64080.481      176.96902      57.429275      57.442405      57.426519      81             3119           0.980125       0.019875     
      1600   694.11818          16000  -64083.435     -785.49617      57.442143      57.432114      57.458304      86             3114           0.98           0.02         
      1700   697.72576          16000  -64088.874      1227.5194      57.423225      57.408678      57.427056      75             3125           0.9800625      0.0199375    
      1800   697.24171          16000  -64086.742     -1166.4832      57.447168      57.47416       57.425229      67             3133           0.98025        0.01975      
      1900   699.53558          16000  -64092.97       214.99908      57.425459      57.437864      57.431139      86             3114           0.98025        0.01975      
      2000   699.00277          16000  -64089.117      978.69672      57.429266      57.39107       57.448289      81             3119           0.9798125      0.0201875    
Loop time of 15.2907 on 4 procs for 2000 steps with 16000 atoms

Performance: 28.252 ns/day, 0.849 hours/ns, 130.798 timesteps/s, 2.093 Matom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.31      | 14.404     | 14.479     |   1.6 | 94.20
Neigh   | 0.090756   | 0.091006   | 0.091258   |   0.1 |  0.60
Comm    | 0.27623    | 0.35113    | 0.44457    |  10.4 |  2.30
Output  | 0.0006002  | 0.0013338  | 0.0035331  |   3.5 |  0.01
Modify  | 0.38023    | 0.38128    | 0.38228    |   0.2 |  2.49
Other   |            | 0.06148    |            |       |  0.40

Nlocal:           4000 ave        4017 max        3970 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:        8274.75 ave        8305 max        8257 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Neighs:         311257 ave      313506 max      308273 min
Histogram: 1 0 0 0 0 1 0 1 0 1
FullNghs:       622514 ave      626251 max      616896 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 2490056
Ave neighs/atom = 155.6285
Neighbor list builds = 6
Dangerous builds = 0
Total wall time: 0:00:15
